The reported work presents the diastereo, regio-, and π-facial selective synthesis of hetero-Diels-Alder (H-DA) cycloadducts with diazene derivatives viz. di-isopropyldiazocarboxylate and diethylazodicarboxylate with cis-/trans-3-butadienyl-β-lactams having stereocentres at its α and β-position. The H-DA reactions resulted in the formation of β-lactam tethered—3,6-dihydro-pyridazines in good yields.

The study focused on QSPR (Quantitative Structure-Property Relationship) analysis using a variety of topological indices on the medications Mefloquinone, Sertraline, Niclosamide, Tizoxanide, PHA-690509, Ribavirin, Emricasan, and Sofosbuvir. Through the use of computational modeling approaches, the study sought to determine how these medications’ chemical structures relate to their individual qualities. The discovered results provided information on the quantitative correlations between structural characteristics and pharmacological qualities, allowing for better comprehension and forecast of their behavior. The results of this study make a positive contribution to the field of medication discovery and design by offering important knowledge about the structure-property correlations of these medicinal molecules. In this article, we focus on using topological indices and a linear regression model to successfully predict various pharmacological features. This method enables more effective drug discovery and development by providing insights into the connection between molecular structure and pharmacological characteristics. We can improve our comprehension of drug behavior and assist targeted drug design by utilizing topological indices and regression analysis.

An efficient transamidation process has been described under solvent-less conditions. The transformation has been accomplished by employing NH2OH⦁HCl as a reagent and amines as substrates. The developed method is achieved in the absence of metals and hazardous reagents. A series of amines were explored to obtain the N-formylation and N-acylation reactions with excellent yields (81-96%) of products. The DFT analysis was also performed, which provides a clear understanding of the described N-formylation process. The postulated mechanism is well supported by the control experiments.

The current study was performed to synthesize novel arylated pyridine derivatives viz; 2,6-bis(benzothiophen-2-yl)pyridine (PB1), 2-bromo-6-(2-bromophenyl)pyridine (PB2), 2,6-bis(2-bromophenyl)pyridine (PB3) and 2-(benzo[b]thiophen-2-yl)-6-bromopyridine (PB4), through well-known Suzuki-Miyaura Pd0-catalyzed protocol. Different characterization techniques such as UV-Visible, FT-IR, 13C-NMR, 1H-NMR, and single-crystal X-ray diffraction (SC-XRD) analysis were used for the structure elucidation of synthesized compounds. The SC-XRD results demonstrated that the crystal system of the novel compounds PB1 and PB2 was orthorhombic and monoclinic, and their space group was found to be P212121 and P21/n, respectively. The computational quantum analysis of the investigated entities was conducted using density functional theory (DFT). The geometry was optimized using the M06-2X and 6-311++G(d,p) functional. The same functional was also utilized to investigate natural bond orbitals (NBOs). At the same time, the time-dependent density functional theory (TD-DFT) was applied to examine the frontier molecular orbitals (FMOs) and the UV-Visible spectrum, which also gave Global reactivity parameters (GRPs) values. The NBO investigation proved that the stability was caused by hyper-conjugative interactions. Data from FMO and NBO were used to validate the intramolecular charge transfer (ICT) mechanisms in the compounds under study. The non-linear optical (NLO) characteristics were assessed by means of the LC-BLYP, HF, and M06-2X techniques with the 6-311++G(d,p) basis set. The analysis of NLO indicated encouraging NLO response for all the compounds that were examined.

Benzimidazoles, a class of nitrogen-containing heteroaromatic compounds, play a crucial role in the development of various important drugs. These compounds exhibit diverse biological functionalities. In this study, a novel and environmentally friendly photocatalytic route is proposed for the production of benzimidazoles. This method involves the oxidation of alcohol to aldehyde using air as the oxidant under visible-light conditions. Subsequently, fast condensation with o-phenylenediamine takes place, leading to the formation of 2-substituted benzimidazoles. The key mediator in this process is a newly developed photocatalyst called WO3-ZnS, which is activated by a commercial green laser light with a wavelength of 535 nm. To characterize the nanocomposite, several techniques including FT-IR, XRD, EDS, and FE-SEM were employed. These analyses provided valuable insights into the structure and properties of the nanocomposite. Moreover, Tauc’s method was utilized to estimate the optical band gap of the photocatalyst. The proposed photocatalytic process involves a radical pathway including reactive species such as •O2 - and OH•, along with h+. Stability and reusability experiments confirmed the reproducibility of the nano-photocatalyst in the reaction medium. Furthermore, the primarily in-vitro cellular toxicity of WO3-ZnS nanoparticles was evaluated using the HCT-116 human cancer cell line through MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl-2H-tetrazolium bromide) assay. The results demonstrated a significant reduction in cell viability, indicating the cytotoxicity of the nanoparticles against these cancerous cells. This finding highlights the potential of the synthesized nanoparticles as effective agents for combating gastrointestinal cancer.

In the present investigation, we have effectively synthesized innovative pyrazoloazepine derivatives with notable yields. The synthesis was successfully accomplished by means of a multicomponent reaction that was carried out in an ionic liquid at ambient temperature conditions. The constituents implicated in this procedure consisted of NH-acids such as isatins, α-halo ketones, electron deficient acetylenic compounds, hydrazine, and hydrazonoyl chlorides. Significantly, the inclusion of an NH group appeared as a crucial characteristic in the resultant compounds. Our investigation encompassed the examination of the antioxidant capabilities exhibited by these substances. The study utilized various assays, including ferric reduction capacity and diphenyl-picrylhydrazine (DPPH) radical trapping, to investigate the possible antioxidant benefits of the substances. The antioxidative capacity of the produced pyrazoloazepine compounds was evaluated by various evaluations. The synthetic approach we employ offers numerous advantages. To begin with, the prompt response time enables the expedited generation of complex compounds. Furthermore, the significant outputs of the specific items highlight the effectiveness of our approach. The ease with which the catalyst and products can be separated enhances the efficiency of the purification procedure.

A novel Deep Eutectic Solvent (MTPPBr/HGA-DES) was prepared by a mixture of methyl triphenylphosphonium bromide (MTPPBr) and hypogallic acid (HGA: 2,3-dihydroxybenzoic acid). The eutectic point phase diagram showed that the one mole of MTPPBr to two moles of HGA is the best mole ratio for the synthesis of a novel DES. Then, MTPPBr/HGA-DES was characterized by the FT-IR, TGA/DTA, densitometer, eutectic points, and 1H NMR techniques, and used as a novel catalyst for the green synthesis of new pyrano[2,3-d]pyrimidines 2(a-j) via a one-pot four-component condensation reaction of 4-hydroxycoumarin, barbituric acid, morpholine and benzaldehydes at 80 °C in solvent-free conditions.

The synthesis of novel 5-(2-((1(E/Z),2E)-1,3-disubstitutedallylidene)hydrazinyl)-1,3-dimethyl-4-nitro-1H-pyrazole (4a–k) was attempted via reaction involves a nucleophilic attack which takes place at the carbonyl group of the α,β-unsaturated carbonyls. The transformation proceeds via an effective addition-elimination reaction in the presence of catalytic amount of concentrated H2SO4. The cytotoxicity of synthesized compounds was evaluated against two tumor cell lines, MCF-7 and MDA-MB-231, via MTT assay. The compounds 4a–d showed better toxicity than tamoxifen on MCF-7 cells, ranging from 26.28 to 12.96 µM with 4b having the lowest IC50 among the compounds tested. On the other hand, the compounds have moderate toxicity on MDA-MB-231 with 4c showing the lowest IC50. The docking study suggests that these Schiff bases chalcone scaffolds might facilitate the further development of investigated compounds as anticancer agents.

A new organic nonlinear optical single crystal, 1,4-diamino-2,5-dichlorobenzenium picrate (DADCBP) has been successfully grown by solvent slow evaporation method. DADCBP crystallizes in a triclinic structure with the centrosymmetric space setup, P-1. The molecular structure of the grown crystal has been determined by NMR spectral analysis. The existence of discrete functional branches of the crystal has been identified by FTIR spectral study. The optical property of the title crystal has been measured by UV-Vis-NIR spectral analysis. PL spectra reveal the emission bands of the grown crystal. The thermal stability of the harvested crystal has been examined by the TG/DTA study. The dielectric constant and loss have been taken to locate the arrangement of charges in the grown crystal. The quantum chemical studies have been performed to analyze the HOMO/LUMO, molecular geometry, and mulliken atomic charge by B3LYP at the 6-311++G (d,p) level of theory. H···H, O···H, C···H, C···C various intermolecular interactions of hydrogen bonds in the DADCBP molecule have been visualized by the Hirshfeld surface analysis. The nonlinear optical (NLO) characteristics like nonlinear absorption coefficient (β), nonlinear refractive index (n2) and susceptibility (χ(3)) have been examined using the Z-scan technique.

This study is based on the applications of many irregularity descriptors (IDs) which help us to discover the irregularity measurements (IMs) in the chemical compound named porous graphene. It is symbolized as PGRz×z , for z = 1, 2, 3 and 4. These IDs and IMs are used in this article to get new bounds for measurements. A graphical depiction and analysis have also been made over the molecular structure of Porous Graphene. Different IMs like IRDIF(ֆz), AL(ֆz), IRL(ֆz), IRLU(ֆz), IRLF(ֆz), IRF(ֆz), IRLA(ֆz), IRD1(ֆz), IRA(ֆz), IRGA(ֆz), IRB(ֆz), and IRR t (ֆz) have been considered. By using above-mentioned descriptors, we will be able to produce new formulas which are related to the IMs in PGRz × z , for z = 1, 2, 3, and 4.